NP-MRD: Showing NP-Card for (1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid (NP0215145)

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Record Information

Version

2.0

Created at

2022-09-05 14:38:46 UTC

Updated at

2022-09-05 14:38:46 UTC

NP-MRD ID

NP0215145

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid

Description

24-Epi-Quadrangularic acid M belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety. Based on a literature review very few articles have been published on 24-epi-Quadrangularic acid M.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052216382D          

 35 39  0  0  1  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1995    0.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4327    0.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 15 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END

     RDKit          3D

 83 87  0  0  0  0  0  0  0  0999 V2000
   -7.0868   -0.6524   -0.4283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3886   -1.7515   -0.4498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1211   -3.0757   -0.3787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9135   -1.8374   -0.5851 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.7296   -2.2343   -1.9456 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2063   -0.5124   -0.4835 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5845    1.3855    1.0709 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7532    1.8167    2.4861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2945    1.5130    0.4336 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9023    3.0166    0.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5127    2.9509   -0.1860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0758    1.4987   -0.1097 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2413    0.8518   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3419    1.3649    0.3610 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2322    2.0224   -0.6504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    1.4942   -0.6785 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340   -0.0075   -0.8196 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9838   -0.5696   -1.0976 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0166    0.5519   -1.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0261   -1.3134   -2.4101 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0369   -1.4199   -3.1496 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5236   -1.4949   -0.0636 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1633   -0.8440    1.0007 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5507   -2.5129    0.4267 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1002   -2.0947    0.3338 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4608   -2.6430   -0.7816 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9418   -0.5920    0.3555 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9639    0.0100    1.6997 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6929    0.0133    0.7817 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6129   -0.8652    1.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8136   -0.4888    0.9938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0568    0.9684    0.9581 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5658    1.5532    2.2602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7143    0.3447   -0.5050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1878   -0.7141   -0.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -3.7325   -1.2137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2037   -2.9255   -0.4242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8596   -3.5726    0.5886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5201   -2.6325    0.0405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7396   -1.4277   -2.5329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8076    0.2001   -1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.5254   -0.9405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3032    0.0721    1.2884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7677   -0.7321    1.5567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2782    2.0817    0.4800 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8676    2.0078    2.6150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3002    2.7895    2.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5784    1.0125    3.2283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    1.2793   -0.6424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6117    3.5475   -0.2835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9513    3.4042    1.4125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6064    3.2407   -1.2702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2002    3.6378    0.2993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4565    1.6346   -2.2153 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0078    0.0914   -1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6896    0.3433   -1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4309    2.0224    1.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1108    1.8946   -1.6110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0014   -0.2286   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5003   -2.8077   -2.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8157    0.0359    1.2033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8317   -2.7618    1.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6217   -3.4843   -0.1345 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9165   -3.5154   -0.9810 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5267    0.9252    1.8250 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9357   -0.6390    2.5851 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3159    0.9232    2.5904 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
  6  4  1  0
  4  5  1  0
  4  2  1  0
  2  3  1  0
  2  1  2  3
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  6
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 29  1  0
 29 30  1  1
 31 30  1  1
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  1
 29 27  1  0
 27 28  1  0
 27 26  1  0
 26 24  1  0
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 24 19  1  0
 19 20  1  0
 19 21  1  6
 21 23  1  0
 21 22  2  0
 34 10  1  0
 34 13  1  0
 31 15  1  0
 19 18  1  0
 31 29  1  0
  9 48  1  0
  9 49  1  0
  9 50  1  0
  8 47  1  6
  7 45  1  0
  7 46  1  0
  6 43  1  0
  6 44  1  0
  4 41  1  1
  5 42  1  0
  3 38  1  0
  3 39  1  0
  3 40  1  0
  1 36  1  0
  1 37  1  0
 10 51  1  6
 11 52  1  0
 11 53  1  0
 12 54  1  0
 12 55  1  0
 14 56  1  0
 14 57  1  0
 14 58  1  0
 15 59  1  1
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 16 61  1  0
 17 62  1  0
 17 63  1  0
 18 64  1  6
 30 75  1  0
 30 76  1  0
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 32 78  1  0
 33 79  1  0
 33 80  1  0
 35 81  1  0
 35 82  1  0
 35 83  1  0
 27 73  1  1
 28 74  1  0
 26 71  1  0
 26 72  1  0
 24 69  1  6
 25 70  1  0
 20 65  1  0
 20 66  1  0
 20 67  1  0
 23 68  1  0
M  END


  Mrv1652309052216382D          

 35 39  0  0  1  0            999 V2000
    9.4728    3.8195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3446    4.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1492    3.2810    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4601    2.5168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8256    2.7425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5850    1.3097    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4352    0.4599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372   -0.3651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2803    0.8706    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1953    1.3596    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
 10  8  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 18 17  1  1  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  6  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  6  0  0  0
 27 29  1  0  0  0  0
 18 29  1  0  0  0  0
 29 30  1  1  0  0  0
 31 30  1  1  0  0  0
 15 31  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 10 34  1  0  0  0  0
 13 34  1  0  0  0  0
 34 35  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0215145

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H](CC[C@H](O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@@]4(C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

> <INCHI_KEY>
ANUPVXRMSNOEBS-KBXQAUFNSA-N

> <FORMULA>
C30H48O5

> <MOLECULAR_WEIGHT>
488.709

> <EXACT_MASS>
488.350174646

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.59989430408286

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <JCHEM_LOGP>
4.262872508666668

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.31097717591826

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.460361412519298

> <JCHEM_PKA_STRONGEST_BASIC>
-1.488259557298783

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
135.66529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,4S,6S,7S,8R,11S,12S,15R,16R)-4,6-dihydroxy-15-[(2R,5S)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0^{1,3}.0^{3,8}.0^{12,16}]octadecane-7-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      17.683   7.130   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      16.157   7.340   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      15.577   8.767   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      15.212   6.125   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      15.792   4.698   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      13.686   6.335   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      12.741   5.119   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      11.216   5.330   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.635   6.757   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.270   4.114   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.698   2.635   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.424   1.771   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.208   2.716   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.839   1.221   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.692   2.445   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.169   0.996   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.653   0.725   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       3.660   1.903   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.144   1.632   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.674   0.186   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.812   0.858   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.816  -0.682   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.523   1.625   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       1.151   2.809   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -0.365   2.538   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       1.675   4.257   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.191   4.528   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       3.714   5.977   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.183   3.351   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.707   4.799   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       5.699   3.622   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.222   5.071   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       7.738   5.342   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.731   4.164   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.403   5.550   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15   34                                             
CONECT   14   13                                                            
CONECT   15   13   16   31                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20   21   24                                             
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   18   30   31                                             
CONECT   30   29   31                                                       
CONECT   31   30   15   29   32                                             
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   10   13   35                                             
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   78    0
END

View in JSmol

Synonyms

Value	Source
24-Epi-quadrangularate m	Generator

Chemical Formula

C₃₀H₄₈O₅

Average Mass

488.7090 Da

Monoisotopic Mass

488.35017 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

C[C@H](CC[C@H](O)C(C)=C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@@H]4[C@]5(C[C@@]35CC[C@]12C)[C@@H](O)C[C@H](O)[C@@]4(C)C(O)=O

InChI Identifier

InChI=1S/C30H48O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1

InChI Key

ANUPVXRMSNOEBS-KBXQAUFNSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cycloartanols and derivatives. These are steroids containing a cycloartanol moiety.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Cycloartanols and derivatives

Direct Parent

Cycloartanols and derivatives

Alternative Parents

Substituents

Cycloartanol-skeleton
9b,19-cyclo-lanostane-skeleton
Cycloartane-skeleton
Triterpenoid
Pentahydroxy bile acid, alcohol, or derivatives
24-hydroxysteroid
Hydroxy bile acid, alcohol, or derivatives
Bile acid, alcohol, or derivatives
4-carboxy steroid
Steroid acid
3-hydroxysteroid
1-hydroxysteroid
3-beta-hydroxysteroid
11-hydroxysteroid
15-hydroxysteroid
Hydroxysteroid
11-beta-hydroxysteroid
Beta-hydroxy acid
Hydroxy acid
Cyclic alcohol
Secondary alcohol
Carboxylic acid
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Organooxygen compound
Aliphatic homopolycyclic compound

Molecular Framework

Aliphatic homopolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8800235

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10624872

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid (NP0215145)

MOL for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D MOL for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D SDF for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D-SDF for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

PDB for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D PDB for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

SMILES for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

INCHI for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

Structure for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)

3D Structure for NP0215145 ((1s,3s,4s,6s,7s,8r,11s,12s,15r,16r)-4,6-dihydroxy-15-[(2r,5s)-5-hydroxy-6-methylhept-6-en-2-yl]-7,12,16-trimethylpentacyclo[9.7.0.0¹,³.0³,⁸.0¹²,¹⁶]octadecane-7-carboxylic acid)